Rusfertide [usan]

Structural Information

Molecular Formula

C₁₁₄H₁₈₁N₂₇O₂₈S₂

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCC(=O)O)CC6=CC=CC=C6)C(=O)O

InChI

InChI=1S/C114H181N27O28S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-26-46-90(145)125-79(113(168)169)47-49-89(144)121-53-32-29-42-76-99(154)133-80(58-71-36-22-20-23-37-71)101(156)132-78(48-50-93(148)149)111(166)140-55-34-44-87(140)107(162)130-77(43-33-54-122-114(118)119)100(155)136-84(64-142)104(159)129-75(41-28-31-52-116)98(153)123-63-92(147)127-85(105(160)128-74(97(117)152)40-27-30-51-115)65-170-171-66-86(106(161)138-95(69(5)8-2)109(164)131-76)137-108(163)88-45-35-56-141(88)112(167)83(59-72-38-24-21-25-39-72)135-102(157)81(60-73-62-120-67-124-73)134-110(165)96(70(6)143)139-103(158)82(61-94(150)151)126-91(146)57-68(3)4/h20-25,36-39,62,67-70,74-88,95-96,142-143H,7-19,26-35,40-61,63-66,115-116H2,1-6H3,(H2,117,152)(H,120,124)(H,121,144)(H,123,153)(H,125,145)(H,126,146)(H,127,147)(H,128,160)(H,129,159)(H,130,162)(H,131,164)(H,132,156)(H,133,154)(H,134,165)(H,135,157)(H,136,155)(H,137,163)(H,138,161)(H,139,158)(H,148,149)(H,150,151)(H,168,169)(H4,118,119,122)/t69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-/m0/s1

InChIKey

JRVOBXXOZFTSRF-GVIPULMVSA-N

Compound name

(2S)-5-[4-[(3S,6S,9S,12S,15R,20R,26S,29S,32S,35S)-26-(4-aminobutyl)-6-benzyl-12-[(2S)-butan-2-yl]-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-9-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid

Related CIDs

• CID 155884410